ChemSpider 2D Image | 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene | C14H22O

10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene

  • Molecular FormulaC14H22O
  • Average mass206.324 Da
  • Monoisotopic mass206.167068 Da
  • ChemSpider ID14964823

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-dien [German] [ACD/IUPAC Name]
10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene [ACD/IUPAC Name]
10-Isopropyl-2,7-diméthyl-1-oxaspiro[4.5]déca-3,6-diène [French] [ACD/IUPAC Name]
13399020 [Beilstein]
1-Oxaspiro[4.5]deca-3,6-diene, 2,7-dimethyl-10-(1-methylethyl)- [ACD/Index Name]
2,7-Dimethyl-10-(1-methylethyl)-1-oxaspiro[4.5]deca-3,6-diene
89079-92-5 [RN]
T5OX EHJ E1 B-& AL6X BUTJ C1 FY1&! [WLN]
20268659 [PubChem CID]
DTXSID4051407 [CompTox]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 278.5±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 118.9±25.1 °C
Index of Refraction: 1.502
Molar Refractivity: 64.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1019.32
ACD/KOC (pH 5.5): 4953.90
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1019.32
ACD/KOC (pH 7.4): 4953.90
Polar Surface Area: 9 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 31.3±5.0 dyne/cm
Molar Volume: 217.1±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0242  (Modified Grain method)
    Subcooled liquid VP: 0.0321 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.055
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.634 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.197E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -0.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1180
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5224  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3869  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2013
   Biowin6 (MITI Non-Linear Model):   0.0541
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6212
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.28 Pa (0.0321 mm Hg)
  Log Koa (Koawin est  ): 5.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01E-007 
       Octanol/air (Koa) model:  1.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.53E-005 
       Mackay model           :  5.61E-005 
       Octanol/air (Koa) model:  1.12E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.7323 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.770 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi): 4.07E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1256
      Log Koc:  3.099 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.173 (BCF = 1490)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  0.00459 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.649  hours
    Half-Life from Model Lake :      138.4  hours   (5.768 days)

 Removal In Wastewater Treatment:
    Total removal:              86.26  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    67.36  percent
    Total to Air:               18.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0704          1.04         1000       
   Water     7.16            900          1000       
   Soil      75.3            1.8e+003     1000       
   Sediment  17.5            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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